3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 204386
• Molecular Formular: C21H19NO5
• Molecular Mass: 365.37926
• Monoisotopic Mass: 365.12632271
• SMILES: c12c(c(cc(=O)o2)CC)cc2c(c1C)OCN(C2)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO5/c1-3-13-7-19(23)27-21-12(2)20-14(6-16(13)21)9-22(10-24-20)15-4-5-17-18(8-15)26-11-25-17/h4-8H,3,9-11H2,1-2H3
• InChIKey: IIZAWPFJDGBJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-ethyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164260296
• PubChem CID: 1768579

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2773995
• LogD (pH = 7.4): 4.2773995
• Log P: 4.2773995
• Molar Refractivity: 99.5846 cm^3
• Polarizability: 37.98403 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds